ChemSpider 2D Image | 4-(4-Methoxyphenyl)-6-(4-methyl-1-piperazinyl)-2-phenyl-5-pyrimidinecarbonitrile | C23H23N5O

4-(4-Methoxyphenyl)-6-(4-methyl-1-piperazinyl)-2-phenyl-5-pyrimidinecarbonitrile

  • Molecular FormulaC23H23N5O
  • Average mass385.462 Da
  • Monoisotopic mass385.190247 Da
  • ChemSpider ID2757985

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

4-(4-Methoxyphenyl)-6-(4-methyl-1-piperazinyl)-2-phenyl-5-pyrimidincarbonitril [German] [ACD/IUPAC Name]
4-(4-Methoxyphenyl)-6-(4-methyl-1-piperazinyl)-2-phenyl-5-pyrimidinecarbonitrile [ACD/IUPAC Name]
4-(4-Méthoxyphényl)-6-(4-méthyl-1-pipérazinyl)-2-phényl-5-pyrimidinecarbonitrile [French] [ACD/IUPAC Name]
5-Pyrimidinecarbonitrile, 4-(4-methoxyphenyl)-6-(4-methyl-1-piperazinyl)-2-phenyl- [ACD/Index Name]
338395-07-6 [RN]
4-(4-methoxyphenyl)-6-(4-methylpiperazin-1-yl)-2-phenylpyrimidine-5-carbonitrile
4-(4-methoxyphenyl)-6-(4-methylpiperazino)-2-phenyl-5-pyrimidinecarbonitrile
MFCD00139753 [MDL number]

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Bionet1_000267 [DBID]
CDS1_001243 [DBID]
DivK1c_002283 [DBID]
MLS000543223 [DBID]
SMR000169192 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 526.5±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 80.1±3.0 kJ/mol
    Flash Point: 272.2±30.1 °C
    Index of Refraction: 1.662
    Molar Refractivity: 111.6±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.73
    ACD/LogD (pH 5.5): 2.63
    ACD/BCF (pH 5.5): 35.16
    ACD/KOC (pH 5.5): 242.32
    ACD/LogD (pH 7.4): 3.52
    ACD/BCF (pH 7.4): 272.63
    ACD/KOC (pH 7.4): 1878.86
    Polar Surface Area: 65 Å2
    Polarizability: 44.2±0.5 10-24cm3
    Surface Tension: 68.8±5.0 dyne/cm
    Molar Volume: 301.6±5.0 cm3

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  557.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  239.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.34E-012  (Modified Grain method)
    Subcooled liquid VP: 9.09E-010 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  75.44
       log Kow used: 2.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  127.1 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.54E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.918E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.86  (KowWin est)
  Log Kaw used:  -14.731  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.591
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7205
   Biowin2 (Non-Linear Model)     :   0.8558
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7192  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7324  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1837
   Biowin6 (MITI Non-Linear Model):   0.0013
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4155
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.21E-007 Pa (9.09E-010 mm Hg)
  Log Koa (Koawin est  ): 17.591
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  24.8 
       Octanol/air (Koa) model:  9.57E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 136.0755 E-12 cm3/molecule-sec
      Half-Life =     0.079 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.943 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.755E+004
      Log Koc:  4.440 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.501 (BCF = 31.7)
       log Kow used: 2.86 (estimated)

 Volatilization from Water:
    Henry LC:  4.54E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.532E+013  hours   (1.055E+012 days)
    Half-Life from Model Lake : 2.762E+014  hours   (1.151E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               4.66  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.55  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.6e-007        1.89         1000       
   Water     7.9             4.32e+003    1000       
   Soil      91.9            8.64e+003    1000       
   Sediment  0.157           3.89e+004    0          
     Persistence Time: 6.04e+003 hr

    Click to predict properties on the Chemicalize site


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